2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

C26H35ClN10O3S — CID 59600397

About 2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 59600397) has the molecular formula C26H35ClN10O3S and a molecular weight of 603.15 g/mol. Its IUPAC name is 2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 59600397
• Molecular Formula: C26H35ClN10O3S
• Molecular Weight: 603.15 g/mol
• Exact Mass: 602.23
• IUPAC Name: 2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(N3CCN(CCO)CC3)nc(N3CCN(CCO)CC3)n2)s1
• InChI: InChI=1S/C26H35ClN10O3S/c1-18-3-2-4-19(27)21(18)29-22(40)20-17-28-26(41-20)32-23-30-24(36-9-5-34(6-10-36)13-15-38)33-25(31-23)37-11-7-35(8-12-37)14-16-39/h2-4,17,38-39H,5-16H2,1H3,(H,29,40)(H,28,30,31,32,33)
• InChIKey: INENAEMSMORITL-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 146.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.15
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 59600397) is 2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(N3CCN(CCO)CC3)nc(N3CCN(CCO)CC3)n2)s1.

What is the InChIKey of 2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The InChIKey is INENAEMSMORITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN10O3S/c1-18-3-2-4-19(27)21(18)29-22(40)20-17-28-26(41-20)32-23-30-24(36-9-5-34(6-10-36)13-15-38)33-25(31-23)37-11-7-35(8-12-37)14-16-39/h2-4,17,38-39H,5-16H2,1H3,(H,29,40)(H,28,30,31,32,33).

What are the key properties of 2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 603.15 g/mol, XLogP of 1.51, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,6-bis[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59600397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).